1-phenylethyl 6-fluoropyridine-2-carboxylate

C14H12FNO2 — CID 115498889

IUPAC1-phenylethyl 6-fluoropyridine-2-carboxylate
SMILESCC(OC(=O)c1cccc(F)n1)c1ccccc1
InChIInChI=1S/C14H12FNO2/c1-10(11-6-3-2-4-7-11)18-14(17)12-8-5-9-13(15)16-12/h2-10H,1H3
InChIKeySLXFURMPIKJYHA-UHFFFAOYSA-N
MW245.25 g/mol
LogP3.14
Rot. Bonds3

About 1-phenylethyl 6-fluoropyridine-2-carboxylate

1-phenylethyl 6-fluoropyridine-2-carboxylate (PubChem CID 115498889) has the molecular formula C14H12FNO2 and a molecular weight of 245.25 g/mol. Its IUPAC name is 1-phenylethyl 6-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 6-fluoropyridine-2-carboxylate
PubChem CID115498889
Molecular FormulaC14H12FNO2
Molecular Weight245.25 g/mol
Exact Mass245.09
IUPAC Name1-phenylethyl 6-fluoropyridine-2-carboxylate
SMILESCC(OC(=O)c1cccc(F)n1)c1ccccc1
InChIInChI=1S/C14H12FNO2/c1-10(11-6-3-2-4-7-11)18-14(17)12-8-5-9-13(15)16-12/h2-10H,1H3
InChIKeySLXFURMPIKJYHA-UHFFFAOYSA-N
XLogP3.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 6-fluoropyridine-2-carboxylate
CID 57438917
1-phenylethyl benzoate
CID 174857426
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
(2-methyl-1-phenylpropyl) pyridine-2-carboxylate
CID 100987020
1-phenylethyl 2,3-difluoropyridine-4-carboxylate
CID 105391823
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
1-chloroethyl 1-phenylethyl carbonate
CID 119090813
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 6-fluoropyridine-2-carboxylate?
The IUPAC name of 1-phenylethyl 6-fluoropyridine-2-carboxylate (CID 115498889) is 1-phenylethyl 6-fluoropyridine-2-carboxylate.
What is the SMILES notation for 1-phenylethyl 6-fluoropyridine-2-carboxylate?
The canonical SMILES for 1-phenylethyl 6-fluoropyridine-2-carboxylate is CC(OC(=O)c1cccc(F)n1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 6-fluoropyridine-2-carboxylate?
The InChIKey is SLXFURMPIKJYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2/c1-10(11-6-3-2-4-7-11)18-14(17)12-8-5-9-13(15)16-12/h2-10H,1H3.
What are the key properties of 1-phenylethyl 6-fluoropyridine-2-carboxylate?
1-phenylethyl 6-fluoropyridine-2-carboxylate has a molecular weight of 245.25 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 6-fluoropyridine-2-carboxylate is sourced from PubChem (CID 115498889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).